(benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate

C26H29N3O — CID 87424175

IUPAC(benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate
SMILESCC(C)c1cccc(C(C)C)c1/N=C(\N)ON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O/c1-18(2)22-16-11-17-23(19(3)4)25(22)28-26(27)30-29-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3,(H2,27,28)
InChIKeyFYBLCFJRMGMEBA-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.35
Rot. Bonds6

About (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate

(benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate (PubChem CID 87424175) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate.

Molecular Properties

Compound Name(benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate
PubChem CID87424175
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name(benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate
SMILESCC(C)c1cccc(C(C)C)c1/N=C(\N)ON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O/c1-18(2)22-16-11-17-23(19(3)4)25(22)28-26(27)30-29-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3,(H2,27,28)
InChIKeyFYBLCFJRMGMEBA-UHFFFAOYSA-N
XLogP6.35
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate?
The IUPAC name of (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate (CID 87424175) is (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate.
What is the SMILES notation for (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate?
The canonical SMILES for (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate is CC(C)c1cccc(C(C)C)c1/N=C(\N)ON=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate?
The InChIKey is FYBLCFJRMGMEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-18(2)22-16-11-17-23(19(3)4)25(22)28-26(27)30-29-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3,(H2,27,28).
What are the key properties of (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate?
(benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate has a molecular weight of 399.54 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzhydrylideneamino) N'-[2,6-di(propan-2-yl)phenyl]carbamimidate is sourced from PubChem (CID 87424175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).